A novel approach using Monte Carlo method applied to simulation of low‐density polyethylene (LDPE) polymerization in tubular reactor showing topological characteristics, and the comprehensive kinetic mechanism has been taken into consideration. The results show the precise details of the structure of a chain in the three levels of the backbone, the main branches, and branches on branch. The chain types include dead polymer, dead polymer with unsaturated end, and live polymer with primary radical, secondary radical, and tertiary radical. In this work, the branches on branch were identified in terms of number, length, and position of the branch. Sixty percent of branches on branch are 1 to 5 carbons long, and the longest branch on branch is about 50 carbons. Thus, this study provides a tool for more accurately mapping the polymer chains architecture, superior to determine the number, and position of long‐ and short‐chain branches in past researches. Finally, this approach will advance the prediction of microstructure‐related properties of polymer one step further.

中文翻译：

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一种新颖的随机方法预测低密度聚乙烯聚合的支链和拓扑特征

一种采用蒙特卡洛方法的新型方法，用于模拟管式反应器中的低密度聚乙烯（LDPE）聚合反应，该方法显示了拓扑特征，并考虑了综合动力学机理。结果显示了在主干，主分支和分支上的三个层次上的链结构的精确细节。链类型包括无活性聚合物，具有不饱和末端的无活性聚合物和具有伯自由基，仲自由基和叔自由基的活性聚合物。在这项工作中，根据分支的数量，长度和位置确定分支上的分支。分支上60％的分支长1至5个碳，分支上最长的分支约50个碳。因此，这项研究为更准确地绘制聚合物链结构提供了一种工具，确定过去研究中长链和短链分支的数量和位置更好。最后，这种方法将使聚合物的微观结构相关性能的预测更进一步。